N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide

C27H44N2O2 — CID 166427310

IUPACN-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)N(CCCCCCCC)CCCCCCCC)cc1
InChIInChI=1S/C27H44N2O2/c1-4-7-9-11-13-15-21-29(22-16-14-12-10-8-5-2)27(31)23-24-17-19-25(20-18-24)28-26(30)6-3/h6,17-20H,3-5,7-16,21-23H2,1-2H3,(H,28,30)
InChIKeyFFCCATUWWJFNGF-UHFFFAOYSA-N
MW428.66 g/mol
LogP6.90
Rot. Bonds18

About N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166427310) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166427310
Molecular FormulaC27H44N2O2
Molecular Weight428.66 g/mol
Exact Mass428.34
IUPAC NameN-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)N(CCCCCCCC)CCCCCCCC)cc1
InChIInChI=1S/C27H44N2O2/c1-4-7-9-11-13-15-21-29(22-16-14-12-10-8-5-2)27(31)23-24-17-19-25(20-18-24)28-26(30)6-3/h6,17-20H,3-5,7-16,21-23H2,1-2H3,(H,28,30)
InChIKeyFFCCATUWWJFNGF-UHFFFAOYSA-N
XLogP6.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide
CID 140841449
3-[pentyl-(2-phenylacetyl)amino]propanoic acid
CID 82325109
dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride
CID 161019240
2-(4-aminophenyl)-N,N-dibutylacetamide
CID 28982323
N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide
CID 67517696
N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide
CID 166421241
N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421623
N-[4-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421188
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420233
N-[4-[2-[methyl(oxan-4-ylmethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420245

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide (CID 166427310) is N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)N(CCCCCCCC)CCCCCCCC)cc1.
What is the InChIKey of N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is FFCCATUWWJFNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O2/c1-4-7-9-11-13-15-21-29(22-16-14-12-10-8-5-2)27(31)23-24-17-19-25(20-18-24)28-26(30)6-3/h6,17-20H,3-5,7-16,21-23H2,1-2H3,(H,28,30).
What are the key properties of N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 428.66 g/mol, XLogP of 6.90, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166427310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).